(4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ6-thieno[3,4-b]piperazine-6,6-dione

• ChemBase编号: 402455
• 分子式: C15H19N3O6S
• 平均质量: 369.39286
• 单一同位素质量: 369.09945634
• SMILES: S1(=O)(=O)C[C@@H]2N(C(=O)c3ncccc3O)CCN([C@@H]2C1)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCN([C@@H]2[C@H]1CS(=O)(=O)C2)C(=O)c1ncccc1O
• InChI: InChI=1S/C15H19N3O6S/c1-24-7-13(20)17-5-6-18(11-9-25(22,23)8-10(11)17)15(21)14-12(19)3-2-4-16-14/h2-4,10-11,19H,5-9H2,1H3/t10-,11+/m1/s1
• InChIKey: PAOMDVGMLAGODH-MNOVXSKESA-N

名称和登记号

名称

• IUPAC标准名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(2-methoxyacetyl)-octahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• IUPAC传统名: (4aS,7aR)-1-(3-hydroxypyridine-2-carbonyl)-4-(2-methoxyacetyl)-hexahydro-6λ^6-thieno[3,4-b]piperazine-6,6-dione
• 别名: 2-{[(4aS*,7aR*)-4-(methoxyacetyl)-6,6-dioxidohexahydrothieno[3,4-b]pyrazin-1(2H)-yl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.5167575
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5384778
• LogD (pH = 7.4): -1.7736135
• Log P: -1.5343659
• 摩尔折射率: 86.0987 cm^3
• 极化性: 34.291454 Å^3
• 极化表面积: 117.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.3
• LOG S: -2.09
• 极化表面积: 117.11 Å^2
• 可自由旋转的化学键: 3